ljh433

Pinned Repositories

python
00
colvars
Collective variables library for molecular simulation and analysis programs
Language:C++20159
BFEE2
binding free energy estimator 2
Language:Python10132
retrosynthesis
Language:Python5814
Graph2Edits
Language:Python294
ScaffoldGVAE
ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Molecules
Language:Jupyter Notebook273
ConSurf-StandAlone
Stand Alone version of ConSurf with detailed tutorial - (installation + database + usage)
Language:Python132
MolecularSetTransformer
Language:HTML61